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Common name


tecnazene

Formula


C6HCl4NO2

CAS


117-18-0

IUPAC name


1,2,4,5-tetrachloro-3-nitrobenzene

SMILES


c1c(c(c(c(c1Cl)Cl)N(=O)=O)Cl)Cl

INCHI


InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H

Physicochemical Properties

Molecular weight:

258.876

Molar refractivity:

53.038

Num. bonds:

13

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

13.07

Lipophilicity

ALogP:

3.092

MLogP:

1.35

XLogP:

3.341

Water Solubility

CLogS:

-4.573

Geometric

PPSA-1:

135.593

PNSA-1:

391.055

RPCS:

2.98

RNCS:

11.645

THSA:

526.648

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.233

RNCG:

0.167

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.077

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

5

TopoPSA:

43.14
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.415

QEF:

0.556

Gau:

6.35169